ZK187638

CAT: 0013-GTR19210614-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19210614-02Size:50 mg

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Description

ZK187638

CAS Number

397298-63-4

Field of Research

Neuroscience, Pharmacology & Drug Discovery

Smiles

CC=1N2N=C (C=3C (CC2=NC1C) =CC4=C (C3) OCO4) C5=CC=CC=C5

Molecular Formula

C20H17N3O2

Molecular Weight

331.37

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

2,3-Dimethyl-6-phenyl-12h-[1,3]dioxolo[4,5-h]imidazo[1,2-c][2,3]benzodiazepine

CAS Number	397298-63-4
PubChem CID	9858753
IUPAC Name	5,6-dimethyl-9-phenyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
Molecular Formula	C20H17N3O2
Molecular Weight	331.4
XLogP	4.2
Topological Polar Surface Area	48.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	533

SMILES

CC1=C(N2C(=N1)CC3=CC4=C(C=C3C(=N2)C5=CC=CC=C5)OCO4)C

InChI

InChI=1S/C20H17N3O2/c1-12-13(2)23-19(21-12)9-15-8-17-18(25-11-24-17)10-16(15)20(22-23)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3

InChIKey

ZFQASTCWCGRURV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 397298-63-4

CID: 9858753

Formula: C20H17N3O2

MW: 331.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	331.4
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	331.132076794
Monoisotopic Mass	331.132076794
Topological Polar Surface Area	48.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MBS5811848	ZK187638